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- ChemComp-D9F: (3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: D9F
NameName: (3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

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Chemical information

Composition
Formula: C24H34O5 / Number of atoms: 63 / Formula weight: 402.524 / Formal charge: 0
Others

6kjp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KJP
History
Create componentJul 24, 2019
Initial releaseJul 29, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](O)CC=CC=CC(=O)O1
OpenEye OEToolkits 2.0.7CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCC\C=C\C=C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@@H](O)C\C=C\C=C/C(=O)O1
OpenEye OEToolkits 2.0.7C[C@@H]1CCC/C=C/C=C\[C@@H](C[C@H](C/C=C/C=C/[C@H](C/C=C/C=C\C(=O)O1)O)O)O

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InChI

InChI 1.03InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5+,14-9+,16-8-,18-12-/t20-,21-,22+,23+/m1/s1

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InChIKey

InChI 1.03XXDIJWSZFWZBRM-LZAGWGSOSA-N

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PDB entries

Showing all 2 items

PDB-6kjp:
Functional and structural insights into the unusual oxyanion hole-like geometry in macrolactin acyltransferase selective for dicarboxylic acyl donors

PDB-6kjq:
Functional and structural insights into the unusual oxyanion hole-like geometry in macrolactin acyltransferase selective for dicarboxylic acyl donors

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